(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid butyl ester

HCID 357739
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Basic information

CAS
95750-89-3
Standard SMILES
CCCCOC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey
DDCPIBTYPYGETI-UHFFFAOYSA-N
Molecular formula
C14H15NO4
Average molar mass
261.27 g/mol

Names & identifiers

Preferred name
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid butyl ester
IUPAC
butyl 2-(1,3-dioxoisoindol-2-yl)acetate

Names & synonyms

(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid butyl esterNSC617259SCHEMBL521967CHEMBL1981236DDCPIBTYPYGETI-UHFFFAOYSA-NSTK267874AKOS003239400NSC-617259NCI60_005178DB-095838ST50561815butyl 2-(1,3-dioxobenzo[c]azolin-2-yl)acetate
Show more names
butyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate(1,3-dioxo-1 ,3-dihydro-isoindol-2-yl)-acetic acid butyl esterBUTYL 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ACETATE95750-89-3

Database identifiers

CAS
95750-89-3
PubChem CID
357739
ChEMBL
CHEMBL1981236
EC Number
163-253-7

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
63.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
19

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Related reactions

32 records
New reaction record

Compound notes

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